Structure of molecule 12318

Molecule card · MolClass #12318

3652277

3652277: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
12318
InChIKey
GUUJEMIOQDPWFX-JIBHKBFHSA-N
Canonical SMILES
CCOC1OC(=CC(C1(CCCOC(=O)NCCCCCC(=O)NO))C2COc3ccccc3(C2(=O)))C(=O)N4CCN(CC4)Cc5ccccc5
Standard InChI
InChI=1S/C38H48N4O9/c1-2-48-37-28(15-11-23-49-38(46)39-18-10-4-7-17-34(43)40-47)30(31-26-50-32-16-9-8-14-29(32)35(31)44)24-33(51-37)36(45)42-21-19-41(20-22-42)25-27-12-5-3-6-13-27/h3,5-6,8-9,12-14,16,24,26,28,30,37,47H,2,4,7,10-11,15,17-23,25H2,1H3,(H,39,46)(H,40,43)/t28-,30+,37-/m0/s1
Stored Murcko scaffold
O1C=C([CH]c2ccccc12)C3C=C(OCC3)[CH]N4CCN(Cc5ccccc5)CC4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
20
CDK 2.12 · 2026-08-19
Topological polar surface area
146.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
704.811 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.214
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • BetaCell Transdifferentiation

    Dataset #11 · 3652277